7860
  -OEChem-11232513282D

  6  5  0     0  0  0  0  0  0999 V2000
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
25

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACggAIAAAAAAAAIAAgQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oxaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
oxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
oxaldehyde

> <PUBCHEM_IUPAC_NAME>
oxaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedial

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glyoxal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H2O2/c3-1-2-4/h1-2H

> <PUBCHEM_IUPAC_INCHIKEY>
LEQAOMBKQFMDFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
58.005479302

> <PUBCHEM_MOLECULAR_FORMULA>
C2H2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
58.04

> <PUBCHEM_SMILES>
C(=O)C=O

> <PUBCHEM_CONNECTIVITY_SMILES>
C(=O)C=O

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
58.005479302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
